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CAS 27221-52-9 3,4-bis-chloromethyl-pyridine, hydrochloride molecular structure lightbox
CAS RN: 27221-52-9

3,4-bis-chloromethyl-pyridine, hydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250923 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS27221-52-9
  • Purity/Analytical Methods: >99.0%
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27221-52-9 / 3,4-bis(chloromethyl)pyridine;hydrochloride

Standard CAS: 27221-52-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
27221-52-9
Multi CAS
No
Molecular Formula
C7H8CL3N
Molecular Weight
212.500000
Exact Mass
210.972232
InChI
InChI=1S/C7H7Cl2N.ClH/c8-3-6-1-2-10-5-7(6)4-9;/h1-2,5H,3-4H2;1H
InChIKey
MOXIJRNFBVTLBE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.6
TPSA
12.89

LogP / Solubility

WLOGP
2.98
MLOGP
2.62
XLogP3
2.98
Consensus LogP
2.86
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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